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List of publications by Tatiana Korona

  1. T. Ćwiok, B. Jeziorski, W. Kołos, R. Moszynski, J. Rychlewski, and K. Szalewicz, Convergence Properties and Large-Order Behavior of the Polarization Expansion for the Interaction Energy of Hydrogen Atoms, Chem. Phys. Lett. 195, 67-76 (1992).
  2. T. Ćwiok, B. Jeziorski, W. Kołos, R. Moszynski, and K. Szalewicz, On the Convergence of Symmetrized Rayleigh-Schrödinger Perturbation Theory for Molecular Interaction Energies, J. Chem. Phys. 97, 7555-7559 (1992).
  3. T. Ćwiok, B. Jeziorski, W. Kołos, R. Moszynski, and K. Szalewicz, Symmetry-Adapted Perturbation Theory of Potential-Energy Surfaces for Weakly Bound Molecular Complexes, J. Mol. Struct. (Theochem) 307, 135-151 (1994).
  4. K.T. Tang, J.P. Toennies, C.L. Yiu, T. Ćwiok, B. Jeziorski, W. Kołos, and R. Moszynski, A Perturbation Calculation of the Ground State (X 1 Σ+g) Energy of the Hydrogen Molecule, Chem. Phys. Lett. 224, 476-482 (1994).
  5. R. Moszynski, T. Korona, P.E.S. Wormer, and Ad van der Avoird, Ab Initio Potential Energy Surface, Infrared Spectrum, and Second Virial Coefficient of the He-CO Complex, J. Chem. Phys. 103, 321-332 (1995).
  6. T. Korona, R. Moszynski, and B. Jeziorski, Convergence of Symmetry-Adapted Perturbation Theory Expansions for Pairwise Nonadditive Interatomic Interactions, J. Chem. Phys., 105, 8178-8186 (1996).
  7. H.L. Williams, T. Korona, R. Bukowski, B. Jeziorski, and K. Szalewicz, Helium Dimer Potential from Symmetry-Adapted Perturbation Theory, Chem. Phys. Lett. 262, 431-436 (1996).
  8. T. Korona, R. Moszynski, and B. Jeziorski, Convergence of Symmetry-Adapted Perturbation Theory for the Interaction between Helium Atoms and between a Hydrogen Molecule and a Helium Atom, Adv. Quantum Chem. 28, 172-189 (1997).
  9. T. Korona, H.L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, Helium Dimer Potential from Symmetry-Adapted Perturbation Theory Calculations using Large Gaussian and Orbital Basis Sets, J. Chem. Phys. 106, 5109-5122 (1997).
  10. T.G.A. Heijmen, T. Korona, R. Moszynski, P.E.S. Wormer, and A. van der Avoird, Ab Initio Potential Energy Surface and Rotationally Inelastic Integral Cross Sections of the Ar-CH4 Complex, J. Chem. Phys. 107, 902-913 (1997).
  11. R. Moszynski, T. Korona, P.E.S. Wormer, and A. van der Avoird, Ab Initio Potential Energy Surface and the Infrared Spectrum of the Ne-CO Complex, J. Phys. Chem. A 101, 4690-4698 (1997).
  12. R. Moszynski, T. Korona, T.G.A. Heijmen, P.E.S. Wormer, A. van der Avoird, and B. Schramm, Second virial coefficients for atom-molecule complexes from ab initio SAPT potentials, Polish J. Chem. 72, 1479-1496 (1998).
  13. R.J. Bemish, L. Oudejans, R.E. Miller, R. Moszynski, T.G.A. Heijmen, T. Korona, P.E.S. Wormer, and A. van der Avoird, Infrared spectroscopy and ab initio potential energy surface for Ne-C2 H2 and Ne-C2HD complexes, J. Chem. Phys. 109, 8968-8979 (1998).
  14. T. Korona, B. Jeziorski, R. Moszynski, and G.H.F. Diercksen, Degenerate Symmetry-Adapted Perturbation Theory of Weak Interactions between Closed- and Open-Shell Monomers. Application to Rydberg States of Helium Hydride, Theor. Chem. Acc. 101, 282-291 (1999).
  15. A. Milet, T. Korona, R. Moszynski, and E. Kochanski, Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: what can we get from density functional calculations? , J. Chem. Phys. 111, 7727-7735 (1999).
  16. D. Bakalov, B. Jeziorski, T. Korona, K. Szalewicz, and E. Tchoukova, Density shift and broadening of transition lines in antiprotonic helium, Phys. Rev. Lett. 84, 2350-2353 (2000).
  17. K. Patkowski, T. Korona, and B. Jeziorski, Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum, J. Chem. Phys. 115, 1137 (2001).
  18. C. Struniewicz, T. Korona, R. Moszynski, and A. Milet, Theoretical predictions of vibration-rotation-tunneling dynamics of the weakly bound trimer (H2O)2HCl, Chem. Phys. Lett. 343, 588-596 (2001).
  19. T. Korona, R. Moszynski, F. Thibault, J.-M. Launay, B. Bussery-Honvault, J. Boissoles, and P.E.S. Wormer, Spectroscopic, collisional, and thermodynamic properties of the He-CO2 complex from an ab initio potential: theoretical predictions and confrontation with the experimental data, J. Chem. Phys. 115, 3074-3084 (2001).
  20. D. Bakalov, M. Stoilov, E. Tchoukova, B. Jeziorski, T. Korona, and K. Szalewicz, Density Effects in Antiprotonic Helium, in Quantum electrodynamics and physics of the vacuum: QED 2000, edited by G. Cantatore, AIP Conf. Proc. Ser., AIP, New York 2001, vol. 564, pp. 51-56.
  21. T. Korona, R. Moszynski, and B. Jeziorski, Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model, Mol. Phys. 100, 1723-1734 (2002).
  22. K. Patkowski, B. Jeziorski, T. Korona, and K. Szalewicz, Symmetry-forcing procedure and convergence behavior of perturbation expansions for molecular interaction energies, J. Chem. Phys. 117, 5124 (2002).
  23. K. Patkowski, T. Korona, R. Moszynski, B. Jeziorski, and K. Szalewicz, Ab initio potential energy surface and second virial coefficient for He-H2O complex, J. Mol. Struct. (Theochem) 591, 231-243 (2002).
  24. T. Korona and H.-J. Werner, Local Treatment of Electron Excitations in the EOM-CCSD Method , J. Chem. Phys. 118, 3006-3019 (2003).
  25. T. Korona, K. Pflüger and H.-J. Werner, The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities , Phys. Chem. Chem. Phys. 6, 2059-2065 (2004).
  26. T. Korona, M. Przybytek and B. Jeziorski, Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants , Mol. Phys. 104, 2303-2316 (2006). for full text click here
  27. D. Kats, T. Korona, and M. Schütz, Local CC2 electronic excitation energies for large molecules with density fitting , J. Chem. Phys. 125, 104106 (2006).
  28. B. Bussery-Honvault, J.-M. Launay, T. Korona, and R. Moszynski Theoretical spectroscopy of the calcium dimer in the A 1Σu+, c 3Πu, and a 3Σu+ manifolds: An ab initio nonadiabatic treatment, J. Chem. Phys. 125, 114315 (2006)
  29. T. Korona and B. Jeziorski, One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory, J. Chem. Phys. 125, 184109 (2006)
  30. D. Kats, T. Korona, and M. Schütz, Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting, J. Chem. Phys. 127, 064107 (2007)
  31. T. Korona, On the role of higher-order correlation effects on the induction interactions between closed-shell molecules, Phys. Chem. Chem. Phys. 9, 6004-6011 (2007)
  32. T. Korona and B. Jeziorski, Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory, J. Chem. Phys. 128, 144107 (2008)
  33. T. Korona , First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants, J. Chem. Phys. 128, 224104 (2008)
  34. T. Korona, Two-particle density matrix cumulant of coupled cluster theory Phys. Chem. Chem. Phys. 10, 5698-5705 (2008)
  35. T. Korona, Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants Phys. Chem. Chem. Phys. 10, 6509-6519 (2008)
  36. T. Korona, A. Hesselmann, and H. Dodziuk, Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60, J. Chem. Theory Comp. 5, 1585-1596 (2009) for full text click here
  37. T. Korona Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation, J. Chem. Theory Comp. 5, 2663-2678 (2009) for full text click here
  38. T. Korona, Coupled cluster singles and doubles polarisation propagator accurate through the third order of Moeller-Plesset theory Mol. Phys. 108, 343-357 (2010) for full text click here
  39. T. Korona, Coupled cluster treatment of intramonomer correlation effects in intermolecular interactions in: "Recent Progress in Coupled Cluster Methods", eds. P. Carsky, J. Paldus, J. Pittner, Springer-Verlag (2010), p. 267
  40. T. Korona, XCC2 - a new coupled cluster model for the second-order polarization propagator Phys. Chem. Chem. Phys. 12, 14977-14984 (2010)
  41. K. Freundorfer, D. Kats, T. Korona, and M. Schütz, Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties J. Chem. Phys. 113, 244110 (2010) (15 pages)
  42. A. Hesselmann and T. Korona, On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60 fullerene with a rare gas atom Phys. Chem. Chem. Phys. 13, 732-743 (2011)
  43. T. Korona, The effect of local approximations on first-order properties from expectation-value coupled cluster theory Theor. Chem. Acc. 129, 15-30 (2011)
  44. W. Skomorowski, F. Pawlowski, T. Korona, R. Moszynski, P.S. Zuchowski, J.M. Hutson, Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations J. Chem. Phys. 134, 114109 (2011)
  45. T. Korona, D. Kats, M. Schütz, T. B. Adler, Y. Liu, and H.-J. Werner Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules in: "Linear-Scaling Techniques in Computational Chemistry and Physics", eds. R. Zalesny et al., Springer-Verlag (2011), p. 345-407
  46. T. Korona and H. Dodziuk Small molecules in C60 and C70: which complexes could be stabilized? J. Chem. Theory Comp., 7, 1476-1483 (2011)
  47. T. Korona The effect of local approximations in the ground-state coupled cluster wave function on electron affinities of large molecules Mol. Phys., 110, 199-205 (2012) for full text click here
  48. L. Shirkov, T. Korona, and R. Moszynski Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates Structural Chemistry, 23, 1425 (2012)
  49. D. Rutkowska-Zbik and T. Korona How Many Ligands Can Be Bound by Magnesium-Porphyrin? A Symmetry-Adapted Perturbation Theory Study J. Chem. Theory Comp., 8, 2972-2982 (2012)
  50. H. Dodziuk, T. Korona, E. Lomba, and C. Bores Carbon Nanotube Container: Complexes of C50H10 with Small Molecules J. Chem. Theory Comp., 8, 4546-4555 (2012)
  51. G. Waelz, D. Kats, D. Usvyat, T. Korona, and M. Schütz, Hermitian time-dependent coupled-cluster linear response ansaetze of second-order in application to excitation energies and frequency-dependent dipole polarizabilities Phys. Rev. A 86, 052519 (2012)
  52. T. Korona A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory - benchmark calculations and a comparison with a density-functional theory description Mol. Phys., 111, 3705-3715, 2013 (DOI: 10.1080/00268976.2012.746478) for supporting information click here (missing P1 coordinates for (PCCP)2 added 03.02.2014)
  53. M. Hapka, J. Klos, T. Korona, and G. Chalasinski, Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(1S)-BeO (1Σ+) Complex J. Phys. Chem. A 117, 6657-6663 (2013)
  54. T. Korona and D. Rutkowska-Zbik, A theoretical study on elementary building blocks for organic solar cells - Influence of a donor molecule on electronic spectrum of PCBM Comp. Theor. Chem., 1040-1041, 243-258 (2014), DOI: 10.1016/j.comptc.2014.03.039
  55. A. Hesselmann and T. Korona, Intermolecular symmetry-adapted perturbation theory study of large organic complexes J. Chem. Phys. 141, 094107 (2014)
  56. D. M. P. Holland, A. B. Trofimov, E. A. Seddon, E. V. Gromov, T. Korona, N. de Oliveira, L. E. Archer, D. Joyeux, and L. Nahon, Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations Phys. Chem. Chem. Phys. 16, 21629-21644 (2014)
  57. K. P. Korona, S. Grankowska, A. Iwan, T. Korona, D. Rutkowska-Zbik, M. Kaminska, Optical spectroscopy of polyazomethine-PCBM nanostructures Elektronika 9 , 92 (2014), DOI: 10.15199/ELE-2014-144
  58. D. M. P. Holland, E. A. Seddon, A. B. Trofimov, E. V. Gromov, M. Wormit, T. Korona, N. de Oliveira, L. E. Archer, D. Joyeux, A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations J. Mol. Spectr. 315, 184-195 (2015)
  59. S. Yourdkhani, T. Korona, N. L. Hadipour, Structure and Energetics of Complexes of B12N12 with Hydrogen Halides - SAPT(DFT) and MP2 Study J. Phys. Chem. A 119, 6446-6467 (2015)
  60. K. P. Korona, T. Korona, D. Rutkowska-Zbik, S. Grankowska-Ciechanowicz, A. Iwan, M. Kaminska, Polyazomethine as a component of solar cells - theoretical and optical study Journal of Physics and Chemistry of Solids 86, 186-193 (2015)
  61. S. Yourdkhani, T. Korona, N. L. Hadipour, Interplay Between Tetrel and Triel Bonds in RC6H4CN...MF3CN...BX3 Complexes -- a Combined Symmetry-Adapted Perturbation Theory, Moeller-Plesset, and Quantum Theory of Atoms-in-Molecules Study J. Comput. Chem. 26, 2412-2428 (2015)
  62. G. Waelz, D. Usvyat, T. Korona, M. Schuetz, A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials J. Chem. Phys. 144, 084117 (2016)
  63. S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona , Interaction of Boron-Nitrogen Doped Benzene Isomers with Water J. Phys. Chem. A, 120, 6287-6302 (2016)
  64. H. Dodziuk, K. Ruud, T. Korona, T. B. Demissie, Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage
    65. Phys. Chem. Chem. Phys., 18, 26057-26068 (2016)
  65. M. Chojecki, S. Yourdkhani, D. Rutkowska-Zbik, T. Korona, Stability of endo- and exohedral complexes of all-boron fullerene B40 Comp. Theor. Chem., 1133, 7-17 (2018) DOI: 10.1016/j.comptc.2018.04.007
  66. S. Yourdkhani, M. Chojecki, T. Korona, Interaction of Non-polarizable Cations with Azaborine Isomers and Their Mono-Substituted Derivatives: Position, Induction, and Non-Classical Effects Matter ChemPhysChem, 19, 3092-3106 (2018) http://dx.doi.org/10.1002/cphc.201800691
  67. T. Korona and M. Chojecki, Exploring point defects in hexagonal boron-nitrogen monolayers Int. J. Quantum Chem., 119, e25925 (2019) DOI: 10.1002/qua.25925
  68. S. Yourdkhani, M. Chojecki, T. Korona, Substituent Effects in the So-Called Cation...π Interaction of Benzene and its Boron-Nitrogen Doped Analogues: Overlooked Role of σ-Skeleton Phys. Chem. Chem. Phys., 21, 6453-6466 (2019) DOI: 10.1039/C8CP04962A
  69. M. Chojecki, D. Rutkowska-Zbik, T. Korona, Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in the Presence of Water Molecules - Theoretical Study J. Chem. Infor. Model., 59 , 2123-2140 (2019) DOI: 10.1021/acs.jcim.8b00984
  70. P. Wójcik, T. Korona, M. Tomza, Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies J. Chem. Phys., 150 , 234106 (2019) DOI: 10.1063/1.5094907
  71. M. Chojecki, D. Rutkowska-Zbik, T. Korona, On the Applicability of Functional-Group Symmetry-Adapted Perturbation Theory and Other Partitioning Models for a Chiral Recognition - the Case of Popular Drug Molecules Interacting with Chiral Phases Phys. Chem. Chem. Phys., 21 , 22491-22510 (2019) DOI: 10.1039/C9CP04056K
  72. M. Śmiałkowski, T. Korona, M. Tomza, Ab initio electronic structure of the Sr2+ molecular ion J. Phys. B: At. Mol. Opt. Phys., 53, 135303 (2020)
  73. H.-J. Werner, P. J. Knowles, F. R. Manby, J. A. Black, K. Doll, A. Heßelmann, D. Kats, A. Köhn, T. Korona , D. A. Kreplin, Q. Ma, Th. F. Miller III, A. Mitrushchenkov, K. A. Peterson, I. Polyak, G. Rauhut, and M. Sibaev, The MOLPRO quantum chemistry package J. Chem. Phys. 152, 144107 (2020); DOI: 10.1063/5.0005081
  74. K. Tyszczuk-Rotko, A. Sasal, M. Chojecki, T. Korona, A. Nosal-Wiercińska Direct determination of paracetamol in environmental samples using screen-printed carbon/carbon nanofibers sensor - experimental and theoretical studies Electroanalysis 32 , 1618-1628 (2020) DOI: 10.1002/elan.202000039
  75. M. Chojecki, E. Lewandowska, and T. Korona, Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride J. Mol. Model., 26, 216 (2020) DOI: doi.org/10.1007/s00894-020-04456-8
  76. M. Chojecki, D. Rutkowska-Zbik, T. Korona , Description of Chiral Complexes within Functional-Group Symmetry-Adapted Perturbation Theory - the Case of (S/R)-Carvone with Derivatives of (-)-Menthol J. Phys. Chem. A, 124, 7735-7748 (2020) DOI: 10.1021/acs.jpca.0c06266
  77. E. Masoumifeshani, T. Korona , Symmetrized Systematic Molecular Fragmentation Model and its Application for Molecular Properties Comp. Theor. Chem., 1202, 113303 (2021) DOI: https://doi.org/10.1016/j.comptc.2021.113303
  78. E. Masoumifeshani, M. Chojecki, T. Korona , Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model Comp. Theor. Chem., 1211, 113684 (2022) DOI: https://doi.org/10.1016/j.comptc.2022.113684
  79. E. Masoumifeshani, M. Chojecki, D. Rutkowska-Zbik, T. Korona , Association complexes of calix[6]arenes with amino acids explained by energy-partitioning methods Molecules, 27,7938 (2022) DOI: doi.org/10.3390/molecules27227938
  80. T. Korona , J. Jankowska, E. Masoumifeshani, Dicarbon defect in hexagonal boron nitride monolayer - a theoretical study Can. J. Chem. 101 , 684-697 (2023) , DOI: 10.1139/cjc-2022-0291 (WATOC issue)
  81. T. Korona , M. Hapka, K. Pernal, K. Patkowski, How to make symmetry-adapted perturbation theory more accurate? Adv. Quantum Chem., 87 , 37-72 (2023) DOI: https://doi.org/10.1016/bs.aiq.2023.04.002
  82. K.P. Korona, J. Binder, A.K. Dąbrowska, J. Iwański, A. Reszka, T. Korona , M. Tokarczyk, R. Stępniewski, A. Wysmołek, Growth temperature induced change of luminescence in epitaxial BN: from color-center to donor-acceptor recombination Nanoscale, 15 , 9864-9877 (2023) DOI: 10.1039/D3NR00578J
  83. E. Masoumifeshani and T. Korona , AROFRAG - a systematic approach for fragmentation of aromatic molecules , J. Chem. Theory Comput., 20 , 1078-1095 (2024) DOI: doi.org/10.1021/acs.jctc.3c00875
  84. E. Masoumifeshani, T. Korona , J.Comput. Chem., (2024), (in print) DOI: https://doi.org/10.1002/jcc.27429